2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione

C26H20BrN3O6 — CID 94850225

About 2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione

2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (PubChem CID 94850225) has the molecular formula C26H20BrN3O6 and a molecular weight of 550.37 g/mol. Its IUPAC name is 2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
• PubChem CID: 94850225
• Molecular Formula: C26H20BrN3O6
• Molecular Weight: 550.37 g/mol
• Exact Mass: 549.05
• IUPAC Name: 2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
• SMILES: CCOc1ccc([C@@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1
• InChI: InChI=1S/C26H20BrN3O6/c1-3-36-17-10-7-15(8-11-17)22-23(26(33)28(22)16-9-12-19(27)14(2)13-16)29-24(31)18-5-4-6-20(30(34)35)21(18)25(29)32/h4-13,22-23H,3H2,1-2H3/t22-,23+/m1/s1
• InChIKey: XQGVZTABMCJFDE-PKTZIBPZSA-N
• XLogP: 4.82
• TPSA: 110.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.37
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?

The IUPAC name of 2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (CID 94850225) is 2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.

What is the SMILES notation for 2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?

The canonical SMILES for 2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is CCOc1ccc([C@@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)c(C)c2)cc1.

What is the InChIKey of 2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?

The InChIKey is XQGVZTABMCJFDE-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H20BrN3O6/c1-3-36-17-10-7-15(8-11-17)22-23(26(33)28(22)16-9-12-19(27)14(2)13-16)29-24(31)18-5-4-6-20(30(34)35)21(18)25(29)32/h4-13,22-23H,3H2,1-2H3/t22-,23+/m1/s1.

What are the key properties of 2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?

2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 550.37 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 94850225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).